1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H25F3N2O4 — CID 155862188

IUPAC1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCN(CCO)CC2)N1Cc1ccccc1
InChIInChI=1S/C17H24N2O2.C2HF3O2/c20-13-12-18-10-8-17(9-11-18)7-6-16(21)19(17)14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,20H,6-14H2;(H,6,7)
InChIKeySOEXWGPZGCBACU-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.27
Rot. Bonds4

About 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155862188) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155862188
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCN(CCO)CC2)N1Cc1ccccc1
InChIInChI=1S/C17H24N2O2.C2HF3O2/c20-13-12-18-10-8-17(9-11-18)7-6-16(21)19(17)14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,20H,6-14H2;(H,6,7)
InChIKeySOEXWGPZGCBACU-UHFFFAOYSA-N
XLogP2.27
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
1-benzyl-8-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493904
8-(pyridin-2-ylmethyl)-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854522
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838684
(5S)-1-benzyl-9-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 97393950
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
1-benzyl-8-(4-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 42371262
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155862188) is 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCN(CCO)CC2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SOEXWGPZGCBACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.C2HF3O2/c20-13-12-18-10-8-17(9-11-18)7-6-16(21)19(17)14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,20H,6-14H2;(H,6,7).
What are the key properties of 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).